2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine

C11H13N3O5S — CID 53239053

IUPAC2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine
SMILESCNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13N3O5S/c1-12-7-8-18-10-11(14(15)19-13-10)20(16,17)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3
InChIKeyQMSMGCYOGMHVLD-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.26
Rot. Bonds6

About 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine (PubChem CID 53239053) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine
PubChem CID53239053
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine
SMILESCNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13N3O5S/c1-12-7-8-18-10-11(14(15)19-13-10)20(16,17)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3
InChIKeyQMSMGCYOGMHVLD-UHFFFAOYSA-N
XLogP-0.26
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-3-phenylsulfonylfuroxan
CID 10221081
2-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine
CID 10469160
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
3-(Benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
CID 15290151
3-(Benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium
CID 15290152
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide
CID 86344268
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylpropan-1-amine
CID 9996536
3-[(3-Phenylsulfonyl)furoxan-4-yloxy]propan-1-ol
CID 44561690
4-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol
CID 44818332
4-Butoxy-3-phenylsulfonylfuroxan
CID 46888535
4-{[4-(Benzenesulfonyl)-5-oxo-1,2,5lambda~5~-oxadiazol-3-yl]oxy}but-2-yn-1-ol
CID 52941065
4-{[4-(Benzenesulfonyl)-5-oxo-1,2,5lambda~5~-oxadiazol-3-yl]oxy}butan-1-ol
CID 52949605

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine (CID 53239053) is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine is CNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine?
The InChIKey is QMSMGCYOGMHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-12-7-8-18-10-11(14(15)19-13-10)20(16,17)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3.
What are the key properties of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine?
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine has a molecular weight of 299.31 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 53239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).